1'-[3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one

C33H42N4O3 — CID 133067103

About 1'-[3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one

1'-[3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one (PubChem CID 133067103) has the molecular formula C33H42N4O3 and a molecular weight of 542.72 g/mol. Its IUPAC name is 1'-[3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one.

Molecular Properties

• Compound Name: 1'-[3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
• PubChem CID: 133067103
• Molecular Formula: C33H42N4O3
• Molecular Weight: 542.72 g/mol
• Exact Mass: 542.33
• IUPAC Name: 1'-[3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
• SMILES: Cc1cc(C)n(-c2ccc(CCC(=O)N3CCC4(CCCCc5ccccc5OCCCNC4=O)CC3)cc2)n1
• InChI: InChI=1S/C33H42N4O3/c1-25-24-26(2)37(35-25)29-14-11-27(12-15-29)13-16-31(38)36-21-18-33(19-22-36)17-6-5-9-28-8-3-4-10-30(28)40-23-7-20-34-32(33)39/h3-4,8,10-12,14-15,24H,5-7,9,13,16-23H2,1-2H3,(H,34,39)
• InChIKey: LCIKCICQQDFILO-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.72
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1'-[3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one?

The IUPAC name of 1'-[3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one (CID 133067103) is 1'-[3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one.

What is the SMILES notation for 1'-[3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one?

The canonical SMILES for 1'-[3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one is Cc1cc(C)n(-c2ccc(CCC(=O)N3CCC4(CCCCc5ccccc5OCCCNC4=O)CC3)cc2)n1.

What is the InChIKey of 1'-[3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one?

The InChIKey is LCIKCICQQDFILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O3/c1-25-24-26(2)37(35-25)29-14-11-27(12-15-29)13-16-31(38)36-21-18-33(19-22-36)17-6-5-9-28-8-3-4-10-30(28)40-23-7-20-34-32(33)39/h3-4,8,10-12,14-15,24H,5-7,9,13,16-23H2,1-2H3,(H,34,39).

What are the key properties of 1'-[3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one?

1'-[3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one has a molecular weight of 542.72 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one is sourced from PubChem (CID 133067103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).